(7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

C21H22ClN5O2S — CID 159215302

IUPAC(7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cc(N2C[C@H](C)n3ncc(CC(=O)c4cccnc4N)c3C2=O)ccc1Cl.S
InChIInChI=1S/C21H20ClN5O2.H2S/c1-12-8-15(5-6-17(12)22)26-11-13(2)27-19(21(26)29)14(10-25-27)9-18(28)16-4-3-7-24-20(16)23;/h3-8,10,13H,9,11H2,1-2H3,(H2,23,24);1H2/t13-;/m0./s1
InChIKeyKQZJVOKCQVZSJV-ZOWNYOTGSA-N
MW443.96 g/mol
LogP3.58
Rot. Bonds4

About (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

(7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 159215302) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID159215302
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name(7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cc(N2C[C@H](C)n3ncc(CC(=O)c4cccnc4N)c3C2=O)ccc1Cl.S
InChIInChI=1S/C21H20ClN5O2.H2S/c1-12-8-15(5-6-17(12)22)26-11-13(2)27-19(21(26)29)14(10-25-27)9-18(28)16-4-3-7-24-20(16)23;/h3-8,10,13H,9,11H2,1-2H3,(H2,23,24);1H2/t13-;/m0./s1
InChIKeyKQZJVOKCQVZSJV-ZOWNYOTGSA-N
XLogP3.58
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 159215302) is (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is Cc1cc(N2C[C@H](C)n3ncc(CC(=O)c4cccnc4N)c3C2=O)ccc1Cl.S.
What is the InChIKey of (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is KQZJVOKCQVZSJV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H20ClN5O2.H2S/c1-12-8-15(5-6-17(12)22)26-11-13(2)27-19(21(26)29)14(10-25-27)9-18(28)16-4-3-7-24-20(16)23;/h3-8,10,13H,9,11H2,1-2H3,(H2,23,24);1H2/t13-;/m0./s1.
What are the key properties of (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 443.96 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 159215302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).